#------------------------------------------------------------------------------
#$Date: 2022-03-16 23:59:14 +0100 (Wed 16 de Mar de 2022) $
#$Revision: 273741 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/98/7129863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129863
loop_
_publ_author_name
'Li, Xin'
'Zhou, Qianyi'
_publ_section_title
;
 Atroposelective Construction of Axially Chiral Enamides via
 N‑Allylic Alkylation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01000C
_journal_year                    2022
_chemical_formula_moiety         'C31 H31 Br I N O3'
_chemical_formula_sum            'C31 H31 Br I N O3'
_chemical_formula_weight         672.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-31 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                82.079(4)
_cell_angle_beta                 69.450(5)
_cell_angle_gamma                61.749(6)
_cell_formula_units_Z            4
_cell_length_a                   14.3867(9)
_cell_length_b                   14.4019(8)
_cell_length_c                   16.0728(8)
_cell_measurement_reflns_used    12943
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.5460
_cell_measurement_theta_min      1.8400
_cell_volume                     2745.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283881000
_diffrn_orient_matrix_UB_12      -0.0220449000
_diffrn_orient_matrix_UB_13      -0.0122741000
_diffrn_orient_matrix_UB_21      0.0185892000
_diffrn_orient_matrix_UB_22      0.0139295000
_diffrn_orient_matrix_UB_23      -0.0446470000
_diffrn_orient_matrix_UB_31      0.0485566000
_diffrn_orient_matrix_UB_32      -0.0494936000
_diffrn_orient_matrix_UB_33      -0.0089304000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.1339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.938
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         18410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10751
_reflns_number_total             18410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01000c2.cif
_cod_data_source_block           r20210720b
_cod_database_code               7129863
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.676
_shelx_estimated_absorpt_t_min   0.593
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C34(H34), C36(H36), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,
 H10B), C14(H14A,H14B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
  C45(H45A,H45B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C30(H30),
 C31(H31), C48(H48), C49(H49), C50(H50), C51(H51), C58(H58), C59(H59), C61(H61),
  C62(H62)
2.d X=CH2 refined with riding coordinates:
 C13(H13A,H13B), C44(H44A,H44B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.967
_oxdiff_exptl_absorpt_empirical_full_min 0.538
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.06828(2) 0.40127(2) 0.38697(2) 0.02296(7) Uani 1 1 d . . . . .
Br1 Br 0.58786(4) 0.47570(4) 0.37131(3) 0.03402(12) Uani 1 1 d . . . . .
O1 O 1.2987(2) 0.5067(2) 0.22581(18) 0.0216(6) Uani 1 1 d . . . . .
O2 O 1.3002(3) 0.4773(3) 0.3673(2) 0.0362(8) Uani 1 1 d . . . . .
O3 O 0.8771(3) 0.7310(3) 0.3946(2) 0.0425(9) Uani 1 1 d . . . . .
N1 N 1.0111(3) 0.6220(2) 0.2783(2) 0.0203(8) Uani 1 1 d . . . . .
C1 C 1.4078(3) 0.4134(3) 0.1874(3) 0.0230(9) Uani 1 1 d . . . . .
C2 C 1.4005(3) 0.3108(3) 0.2183(3) 0.0224(9) Uani 1 1 d . . . . .
H2A H 1.338097 0.310460 0.205731 0.027 Uiso 1 1 calc R . . . .
H2B H 1.386915 0.304652 0.283173 0.027 Uiso 1 1 calc R . . . .
C3 C 1.5123(4) 0.2175(3) 0.1677(3) 0.0286(11) Uani 1 1 d . . . . .
H3 H 1.509267 0.149629 0.187041 0.034 Uiso 1 1 calc R . . . .
C4 C 1.5337(4) 0.2268(4) 0.0677(3) 0.0396(13) Uani 1 1 d . . . . .
H4A H 1.472530 0.226064 0.053349 0.048 Uiso 1 1 calc R . . . .
H4B H 1.604613 0.166158 0.035823 0.048 Uiso 1 1 calc R . . . .
C5 C 1.5402(4) 0.3301(4) 0.0379(3) 0.0399(14) Uani 1 1 d . . . . .
H5 H 1.554212 0.336438 -0.027590 0.048 Uiso 1 1 calc R . . . .
C6 C 1.4283(4) 0.4237(4) 0.0877(3) 0.0335(12) Uani 1 1 d . . . . .
H6A H 1.430863 0.491009 0.068502 0.040 Uiso 1 1 calc R . . . .
H6B H 1.366576 0.423746 0.073501 0.040 Uiso 1 1 calc R . . . .
C7 C 1.6064(4) 0.2196(3) 0.1900(3) 0.0320(11) Uani 1 1 d . . . . .
H7A H 1.678319 0.158544 0.160153 0.038 Uiso 1 1 calc R . . . .
H7B H 1.592110 0.214219 0.254937 0.038 Uiso 1 1 calc R . . . .
C8 C 1.6350(4) 0.3308(4) 0.0599(3) 0.0452(15) Uani 1 1 d . . . . .
H8A H 1.706766 0.270720 0.028382 0.054 Uiso 1 1 calc R . . . .
H8B H 1.640155 0.396844 0.039620 0.054 Uiso 1 1 calc R . . . .
C9 C 1.6137(4) 0.3228(3) 0.1590(3) 0.0341(12) Uani 1 1 d . . . . .
H9 H 1.675981 0.323200 0.173040 0.041 Uiso 1 1 calc R . . . .
C10 C 1.5012(4) 0.4169(3) 0.2090(3) 0.0322(11) Uani 1 1 d . . . . .
H10A H 1.487621 0.411799 0.273884 0.039 Uiso 1 1 calc R . . . .
H10B H 1.503795 0.484241 0.190132 0.039 Uiso 1 1 calc R . . . .
C11 C 1.2554(4) 0.5291(3) 0.3135(3) 0.0271(10) Uani 1 1 d . . . . .
C12 C 1.1475(4) 0.6284(3) 0.3364(3) 0.0260(10) Uani 1 1 d . . . . .
C13 C 1.1118(4) 0.6758(3) 0.4143(3) 0.0328(11) Uani 1 1 d . . . . .
H13A H 1.154527 0.646554 0.453416 0.039 Uiso 1 1 calc R . . . .
H13B H 1.043566 0.739087 0.431176 0.039 Uiso 1 1 calc R . . . .
C14 C 1.0820(4) 0.6720(3) 0.2721(3) 0.0262(10) Uani 1 1 d . . . . .
H14A H 1.034257 0.748846 0.284221 0.031 Uiso 1 1 calc R . . . .
H14B H 1.134893 0.661472 0.210748 0.031 Uiso 1 1 calc R . . . .
C15 C 1.0554(3) 0.5320(3) 0.2216(3) 0.0189(9) Uani 1 1 d . . . . .
C16 C 1.0722(3) 0.5491(3) 0.1254(3) 0.0222(9) Uani 1 1 d . . . . .
C17 C 1.0319(4) 0.6508(3) 0.0930(3) 0.0270(10) Uani 1 1 d . . . . .
H17 H 0.990550 0.709709 0.133641 0.032 Uiso 1 1 calc R . . . .
C18 C 1.0505(4) 0.6675(4) 0.0043(3) 0.0342(12) Uani 1 1 d . . . . .
H18 H 1.023992 0.737276 -0.016624 0.041 Uiso 1 1 calc R . . . .
C19 C 1.1091(4) 0.5809(4) -0.0559(3) 0.0403(13) Uani 1 1 d . . . . .
H19 H 1.120972 0.591688 -0.117634 0.048 Uiso 1 1 calc R . . . .
C20 C 1.1499(4) 0.4792(4) -0.0246(3) 0.0339(12) Uani 1 1 d . . . . .
H20 H 1.191273 0.420354 -0.065374 0.041 Uiso 1 1 calc R . . . .
C21 C 1.1305(3) 0.4632(3) 0.0654(3) 0.0211(9) Uani 1 1 d . . . . .
C22 C 1.1763(4) 0.3520(3) 0.0993(3) 0.0271(10) Uani 1 1 d . . . . .
H22A H 1.254783 0.327705 0.095000 0.033 Uiso 1 1 calc R . . . .
H22B H 1.175711 0.304218 0.060957 0.033 Uiso 1 1 calc R . . . .
C23 C 1.1092(4) 0.3450(3) 0.1955(3) 0.0245(10) Uani 1 1 d . . . . .
H23A H 1.039309 0.345911 0.197087 0.029 Uiso 1 1 calc R . . . .
H23B H 1.152943 0.277430 0.219507 0.029 Uiso 1 1 calc R . . . .
C24 C 1.0808(3) 0.4352(3) 0.2531(3) 0.0185(9) Uani 1 1 d . . . . .
C25 C 0.9074(4) 0.6602(3) 0.3414(3) 0.0267(10) Uani 1 1 d . . . . .
C26 C 0.8310(3) 0.6148(3) 0.3455(3) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.7755(4) 0.5891(3) 0.4282(3) 0.0278(10) Uani 1 1 d . . . . .
H27 H 0.786295 0.601341 0.479953 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7047(4) 0.5460(3) 0.4362(3) 0.0268(10) Uani 1 1 d . . . . .
H28 H 0.670065 0.525425 0.492404 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6856(3) 0.5335(3) 0.3616(3) 0.0222(9) Uani 1 1 d . . . . .
C30 C 0.7363(3) 0.5622(3) 0.2785(3) 0.0254(10) Uani 1 1 d . . . . .
H30 H 0.720755 0.554649 0.227747 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8096(3) 0.6018(3) 0.2705(3) 0.0248(10) Uani 1 1 d . . . . .
H31 H 0.845692 0.620216 0.213800 0.030 Uiso 1 1 calc R . . . .
I2 I 0.37135(2) 1.02051(2) 0.15245(2) 0.02324(7) Uani 1 1 d . . . . .
Br2 Br 0.88968(4) 0.97112(4) 0.05862(3) 0.03908(13) Uani 1 1 d . . . . .
O4 O 0.1387(2) 0.9243(2) 0.26941(19) 0.0249(7) Uani 1 1 d . . . . .
O5 O 0.1862(2) 0.9176(2) 0.39139(19) 0.0263(7) Uani 1 1 d . . . . .
O6 O 0.5804(2) 0.7092(2) 0.15413(19) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.4709(3) 0.8174(2) 0.2776(2) 0.0194(7) Uani 1 1 d . . . . .
C32 C 0.0317(3) 1.0214(3) 0.2975(3) 0.0223(9) Uani 1 1 d . . . . .
C33 C 0.0480(3) 1.1139(3) 0.3150(3) 0.0224(9) Uani 1 1 d . . . . .
H33A H 0.105273 1.122526 0.262853 0.027 Uiso 1 1 calc R . . . .
H33B H 0.073397 1.100281 0.367249 0.027 Uiso 1 1 calc R . . . .
C34 C -0.0649(3) 1.2147(3) 0.3323(3) 0.0245(10) Uani 1 1 d . . . . .
H34 H -0.055894 1.275904 0.344087 0.029 Uiso 1 1 calc R . . . .
C35 C -0.1020(4) 1.2355(3) 0.2506(3) 0.0246(10) Uani 1 1 d . . . . .
H35A H -0.045009 1.244097 0.198214 0.030 Uiso 1 1 calc R . . . .
H35B H -0.173130 1.301307 0.260576 0.030 Uiso 1 1 calc R . . . .
C36 C -0.1177(3) 1.1427(3) 0.2334(3) 0.0244(10) Uani 1 1 d . . . . .
H36 H -0.142822 1.156459 0.180344 0.029 Uiso 1 1 calc R . . . .
C37 C -0.0049(3) 1.0418(3) 0.2158(3) 0.0225(9) Uani 1 1 d . . . . .
H37A H -0.012898 0.981037 0.203131 0.027 Uiso 1 1 calc R . . . .
H37B H 0.052071 1.050599 0.163449 0.027 Uiso 1 1 calc R . . . .
C38 C -0.1504(3) 1.1991(3) 0.4138(3) 0.0220(9) Uani 1 1 d . . . . .
H38A H -0.222564 1.264115 0.427521 0.026 Uiso 1 1 calc R . . . .
H38B H -0.124306 1.184548 0.465802 0.026 Uiso 1 1 calc R . . . .
C39 C -0.2042(3) 1.1280(3) 0.3140(3) 0.0249(10) Uani 1 1 d . . . . .
H39A H -0.214048 1.068037 0.302285 0.030 Uiso 1 1 calc R . . . .
H39B H -0.276909 1.192221 0.325521 0.030 Uiso 1 1 calc R . . . .
C40 C -0.1661(3) 1.1065(3) 0.3957(3) 0.0228(9) Uani 1 1 d . . . . .
H40 H -0.223618 1.097628 0.448579 0.027 Uiso 1 1 calc R . . . .
C41 C -0.0544(3) 1.0055(3) 0.3786(3) 0.0214(9) Uani 1 1 d . . . . .
H41A H -0.029440 0.991147 0.431161 0.026 Uiso 1 1 calc R . . . .
H41B H -0.063176 0.944670 0.367420 0.026 Uiso 1 1 calc R . . . .
C42 C 0.2062(3) 0.8848(3) 0.3190(3) 0.0212(9) Uani 1 1 d . . . . .
C43 C 0.3136(3) 0.7913(3) 0.2724(3) 0.0186(9) Uani 1 1 d . . . . .
C44 C 0.3253(4) 0.7393(3) 0.2047(3) 0.0287(10) Uani 1 1 d . . . . .
H44A H 0.264277 0.760615 0.183683 0.034 Uiso 1 1 calc R . . . .
H44B H 0.394722 0.680547 0.177029 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4068(3) 0.7565(3) 0.3103(3) 0.0186(9) Uani 1 1 d . . . . .
H45A H 0.374802 0.764194 0.375957 0.022 Uiso 1 1 calc R . . . .
H45B H 0.458301 0.680817 0.294619 0.022 Uiso 1 1 calc R . . . .
C46 C 0.4225(3) 0.9175(3) 0.3206(3) 0.0171(8) Uani 1 1 d . . . . .
C47 C 0.4239(3) 0.9175(3) 0.4120(3) 0.0168(8) Uani 1 1 d . . . . .
C48 C 0.4967(3) 0.8274(3) 0.4455(3) 0.0222(9) Uani 1 1 d . . . . .
H48 H 0.544102 0.764493 0.409562 0.027 Uiso 1 1 calc R . . . .
C49 C 0.4995(3) 0.8298(3) 0.5297(3) 0.0252(10) Uani 1 1 d . . . . .
H49 H 0.548283 0.768372 0.551919 0.030 Uiso 1 1 calc R . . . .
C50 C 0.4307(3) 0.9225(3) 0.5829(3) 0.0246(10) Uani 1 1 d . . . . .
H50 H 0.433974 0.924626 0.640621 0.029 Uiso 1 1 calc R . . . .
C51 C 0.3581(3) 1.0110(3) 0.5509(3) 0.0220(9) Uani 1 1 d . . . . .
H51 H 0.310791 1.073509 0.587367 0.026 Uiso 1 1 calc R . . . .
C52 C 0.3533(3) 1.0095(3) 0.4662(3) 0.0182(8) Uani 1 1 d . . . . .
C53 C 0.2722(3) 1.1025(3) 0.4311(3) 0.0228(9) Uani 1 1 d . . . . .
H53A H 0.248299 1.167464 0.464075 0.027 Uiso 1 1 calc R . . . .
H53B H 0.205171 1.093497 0.440388 0.027 Uiso 1 1 calc R . . . .
C54 C 0.3248(4) 1.1135(3) 0.3328(3) 0.0236(10) Uani 1 1 d . . . . .
H54A H 0.267242 1.168693 0.309020 0.028 Uiso 1 1 calc R . . . .
H54B H 0.383063 1.135450 0.324441 0.028 Uiso 1 1 calc R . . . .
C55 C 0.3763(3) 1.0101(3) 0.2826(3) 0.0187(9) Uani 1 1 d . . . . .
C56 C 0.5587(3) 0.7840(3) 0.1989(3) 0.0197(9) Uani 1 1 d . . . . .
C57 C 0.6323(3) 0.8368(3) 0.1699(3) 0.0186(9) Uani 1 1 d . . . . .
C58 C 0.6682(3) 0.8656(3) 0.2275(3) 0.0222(9) Uani 1 1 d . . . . .
H58 H 0.640451 0.857317 0.289604 0.027 Uiso 1 1 calc R . . . .
C59 C 0.7444(3) 0.9064(3) 0.1947(3) 0.0275(10) Uani 1 1 d . . . . .
H59 H 0.768977 0.925747 0.234117 0.033 Uiso 1 1 calc R . . . .
C60 C 0.7838(3) 0.9183(3) 0.1041(3) 0.0234(9) Uani 1 1 d . . . . .
C61 C 0.7485(3) 0.8913(3) 0.0459(3) 0.0263(10) Uani 1 1 d . . . . .
H61 H 0.774985 0.901382 -0.015963 0.032 Uiso 1 1 calc R . . . .
C62 C 0.6739(3) 0.8492(3) 0.0786(3) 0.0221(9) Uani 1 1 d . . . . .
H62 H 0.651006 0.828660 0.038652 0.027 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C1 120.9(3) . . ?
C15 N1 C14 119.0(3) . . ?
C25 N1 C14 118.4(3) . . ?
C25 N1 C15 122.6(4) . . ?
O1 C1 C2 111.0(3) . . ?
O1 C1 C6 103.1(3) . . ?
O1 C1 C10 111.9(4) . . ?
C6 C1 C2 110.4(4) . . ?
C6 C1 C10 109.5(4) . . ?
C10 C1 C2 110.8(3) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108.2(3) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3 109.5 . . ?
C4 C3 C2 110.2(4) . . ?
C4 C3 H3 109.5 . . ?
C4 C3 C7 109.7(4) . . ?
C7 C3 C2 108.5(4) . . ?
C7 C3 H3 109.5 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C5 109.4(4) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5 109.6 . . ?
C4 C5 C6 108.9(4) . . ?
C6 C5 H5 109.6 . . ?
C8 C5 C4 109.7(4) . . ?
C8 C5 H5 109.6 . . ?
C8 C5 C6 109.5(5) . . ?
C1 C6 C5 109.2(4) . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C3 C7 H7A 109.6 . . ?
C3 C7 H7B 109.6 . . ?
C3 C7 C9 110.1(4) . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
C5 C8 H8A 109.7 . . ?
C5 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C5 110.0(4) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C9 H9 109.7 . . ?
C7 C9 C10 108.4(4) . . ?
C8 C9 C7 109.4(4) . . ?
C8 C9 H9 109.7 . . ?
C8 C9 C10 110.0(4) . . ?
C10 C9 H9 109.7 . . ?
C1 C10 C9 108.6(4) . . ?
C1 C10 H10A 110.0 . . ?
C1 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O1 C11 C12 111.5(4) . . ?
O2 C11 O1 124.3(4) . . ?
O2 C11 C12 124.2(4) . . ?
C11 C12 C14 120.6(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C14 121.8(4) . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
N1 C14 C12 113.0(3) . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C12 C14 H14A 109.0 . . ?
C12 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 117.9(3) . . ?
C24 C15 N1 121.9(4) . . ?
C24 C15 C16 120.2(4) . . ?
C17 C16 C15 120.9(4) . . ?
C21 C16 C15 120.2(4) . . ?
C21 C16 C17 118.8(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C22 119.5(4) . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.6(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C15 C24 I1 123.2(3) . . ?
C15 C24 C23 120.9(4) . . ?
C23 C24 I1 115.6(3) . . ?
O3 C25 N1 120.3(4) . . ?
O3 C25 C26 120.3(4) . . ?
N1 C25 C26 119.4(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C31 118.8(4) . . ?
C31 C26 C25 122.8(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 Br1 119.6(3) . . ?
C28 C29 C30 121.4(4) . . ?
C30 C29 Br1 119.0(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C42 O4 C32 121.5(3) . . ?
C46 N2 C45 116.2(3) . . ?
C56 N2 C45 118.1(3) . . ?
C56 N2 C46 124.4(3) . . ?
O4 C32 C33 111.6(3) . . ?
O4 C32 C37 101.7(3) . . ?
O4 C32 C41 112.4(3) . . ?
C37 C32 C33 109.8(3) . . ?
C37 C32 C41 110.6(3) . . ?
C41 C32 C33 110.5(3) . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
C32 C33 C34 108.2(3) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34 109.3 . . ?
C35 C34 C33 109.4(4) . . ?
C35 C34 H34 109.3 . . ?
C38 C34 C33 108.5(3) . . ?
C38 C34 H34 109.3 . . ?
C38 C34 C35 110.9(3) . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 C36 109.4(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36 109.6 . . ?
C35 C36 C37 108.6(3) . . ?
C37 C36 H36 109.6 . . ?
C39 C36 C35 110.2(4) . . ?
C39 C36 H36 109.6 . . ?
C39 C36 C37 109.2(3) . . ?
C32 C37 C36 108.9(3) . . ?
C32 C37 H37A 109.9 . . ?
C32 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
C34 C38 C40 109.7(3) . . ?
H38A C38 H38B 108.2 . . ?
C40 C38 H38A 109.7 . . ?
C40 C38 H38B 109.7 . . ?
C36 C39 H39A 109.7 . . ?
C36 C39 H39B 109.7 . . ?
C36 C39 C40 109.9(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C38 C40 H40 109.5 . . ?
C38 C40 C41 108.9(3) . . ?
C39 C40 C38 109.7(3) . . ?
C39 C40 H40 109.5 . . ?
C39 C40 C41 109.7(3) . . ?
C41 C40 H40 109.5 . . ?
C32 C41 C40 108.2(3) . . ?
C32 C41 H41A 110.0 . . ?
C32 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O4 C42 C43 111.0(4) . . ?
O5 C42 O4 126.1(4) . . ?
O5 C42 C43 122.9(4) . . ?
C42 C43 C45 115.8(4) . . ?
C44 C43 C42 122.7(4) . . ?
C44 C43 C45 121.4(4) . . ?
C43 C44 H44A 120.0 . . ?
C43 C44 H44B 120.0 . . ?
H44A C44 H44B 120.0 . . ?
N2 C45 C43 113.0(3) . . ?
N2 C45 H45A 109.0 . . ?
N2 C45 H45B 109.0 . . ?
C43 C45 H45A 109.0 . . ?
C43 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
N2 C46 C47 117.0(3) . . ?
C55 C46 N2 123.7(4) . . ?
C55 C46 C47 119.4(3) . . ?
C48 C47 C46 121.3(4) . . ?
C52 C47 C46 119.6(4) . . ?
C52 C47 C48 119.1(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C53 118.2(4) . . ?
C51 C52 C47 119.6(4) . . ?
C51 C52 C53 122.2(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.8(3) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.5(3) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C46 C55 I2 122.9(3) . . ?
C46 C55 C54 120.8(4) . . ?
C54 C55 I2 116.3(3) . . ?
O6 C56 N2 121.5(4) . . ?
O6 C56 C57 119.4(4) . . ?
N2 C56 C57 118.9(3) . . ?
C58 C57 C56 123.6(4) . . ?
C58 C57 C62 119.1(4) . . ?
C62 C57 C56 117.1(4) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.2(4) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 Br2 119.6(3) . . ?
C61 C60 Br2 119.2(3) . . ?
C61 C60 C59 121.2(4) . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.5(4) . . ?
C61 C62 H62 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C24 2.102(4) . ?
Br1 C29 1.900(4) . ?
O1 C1 1.484(5) . ?
O1 C11 1.341(5) . ?
O2 C11 1.215(5) . ?
O3 C25 1.232(5) . ?
N1 C14 1.475(5) . ?
N1 C15 1.432(5) . ?
N1 C25 1.368(5) . ?
C1 C2 1.533(5) . ?
C1 C6 1.524(6) . ?
C1 C10 1.525(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.546(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.526(6) . ?
C3 C7 1.532(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.535(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.545(6) . ?
C5 C8 1.529(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.540(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.553(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.494(6) . ?
C12 C13 1.323(6) . ?
C12 C14 1.514(6) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.482(6) . ?
C15 C24 1.337(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.394(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C21 C22 1.519(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(5) . ?
C25 C26 1.501(6) . ?
C26 C27 1.393(6) . ?
C26 C31 1.401(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(6) . ?
C29 C30 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(6) . ?
C31 H31 0.9500 . ?
I2 C55 2.101(4) . ?
Br2 C60 1.896(4) . ?
O4 C32 1.476(5) . ?
O4 C42 1.340(5) . ?
O5 C42 1.203(5) . ?
O6 C56 1.231(5) . ?
N2 C45 1.483(5) . ?
N2 C46 1.424(5) . ?
N2 C56 1.377(5) . ?
C32 C33 1.534(5) . ?
C32 C37 1.524(5) . ?
C32 C41 1.529(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.544(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(6) . ?
C34 C38 1.526(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.530(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.545(5) . ?
C36 C39 1.521(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.534(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.534(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.536(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.502(5) . ?
C43 C44 1.323(6) . ?
C43 C45 1.508(5) . ?
C44 H44A 0.9500 . ?
C44 H44B 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.476(5) . ?
C46 C55 1.347(5) . ?
C47 C48 1.410(5) . ?
C47 C52 1.402(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(5) . ?
C52 C53 1.500(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.515(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.511(5) . ?
C56 C57 1.495(5) . ?
C57 C58 1.392(5) . ?
C57 C62 1.398(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(6) . ?
C60 C61 1.382(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(6) . ?
C62 H62 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C29 C30 C31 -178.4(3) . . . . ?
O1 C1 C2 C3 173.6(3) . . . . ?
O1 C1 C6 C5 -179.5(4) . . . . ?
O1 C1 C10 C9 -174.6(3) . . . . ?
O1 C11 C12 C13 -161.2(4) . . . . ?
O1 C11 C12 C14 18.9(5) . . . . ?
O2 C11 C12 C13 16.3(7) . . . . ?
O2 C11 C12 C14 -163.5(4) . . . . ?
O3 C25 C26 C27 -45.7(6) . . . . ?
O3 C25 C26 C31 131.3(5) . . . . ?
N1 C15 C16 C17 -8.8(6) . . . . ?
N1 C15 C16 C21 170.2(4) . . . . ?
N1 C15 C24 I1 -3.7(6) . . . . ?
N1 C15 C24 C23 169.8(4) . . . . ?
N1 C25 C26 C27 133.9(4) . . . . ?
N1 C25 C26 C31 -49.1(6) . . . . ?
C1 O1 C11 O2 0.4(6) . . . . ?
C1 O1 C11 C12 178.0(3) . . . . ?
C1 C2 C3 C4 -59.6(5) . . . . ?
C1 C2 C3 C7 60.6(4) . . . . ?
C2 C1 C6 C5 -60.9(5) . . . . ?
C2 C1 C10 C9 61.1(5) . . . . ?
C2 C3 C4 C5 60.5(5) . . . . ?
C2 C3 C7 C9 -61.7(5) . . . . ?
C3 C4 C5 C6 -60.1(5) . . . . ?
C3 C4 C5 C8 59.7(5) . . . . ?
C3 C7 C9 C8 -59.0(5) . . . . ?
C3 C7 C9 C10 61.0(5) . . . . ?
C4 C3 C7 C9 58.8(5) . . . . ?
C4 C5 C6 C1 60.2(5) . . . . ?
C4 C5 C8 C9 -60.4(5) . . . . ?
C5 C8 C9 C7 59.6(5) . . . . ?
C5 C8 C9 C10 -59.3(5) . . . . ?
C6 C1 C2 C3 59.9(4) . . . . ?
C6 C1 C10 C9 -60.9(4) . . . . ?
C6 C5 C8 C9 59.0(5) . . . . ?
C7 C3 C4 C5 -59.0(5) . . . . ?
C7 C9 C10 C1 -59.5(5) . . . . ?
C8 C5 C6 C1 -59.7(5) . . . . ?
C8 C9 C10 C1 60.0(5) . . . . ?
C10 C1 C2 C3 -61.5(5) . . . . ?
C10 C1 C6 C5 61.2(5) . . . . ?
C11 O1 C1 C2 66.3(5) . . . . ?
C11 O1 C1 C6 -175.5(4) . . . . ?
C11 O1 C1 C10 -57.9(5) . . . . ?
C11 C12 C14 N1 83.1(5) . . . . ?
C13 C12 C14 N1 -96.8(5) . . . . ?
C14 N1 C15 C16 -70.8(5) . . . . ?
C14 N1 C15 C24 109.4(5) . . . . ?
C14 N1 C25 O3 -3.9(6) . . . . ?
C14 N1 C25 C26 176.5(4) . . . . ?
C15 N1 C14 C12 -92.0(4) . . . . ?
C15 N1 C25 O3 172.7(4) . . . . ?
C15 N1 C25 C26 -7.0(6) . . . . ?
C15 C16 C17 C18 177.5(4) . . . . ?
C15 C16 C21 C20 -177.5(4) . . . . ?
C15 C16 C21 C22 0.1(6) . . . . ?
C16 C15 C24 I1 176.6(3) . . . . ?
C16 C15 C24 C23 -9.9(6) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C16 C21 C22 C23 27.2(6) . . . . ?
C17 C16 C21 C20 1.6(7) . . . . ?
C17 C16 C21 C22 179.2(4) . . . . ?
C17 C18 C19 C20 -1.5(8) . . . . ?
C18 C19 C20 C21 1.6(8) . . . . ?
C19 C20 C21 C16 -1.6(7) . . . . ?
C19 C20 C21 C22 -179.2(5) . . . . ?
C20 C21 C22 C23 -155.2(4) . . . . ?
C21 C16 C17 C18 -1.5(7) . . . . ?
C21 C22 C23 C24 -43.6(5) . . . . ?
C22 C23 C24 I1 -149.0(3) . . . . ?
C22 C23 C24 C15 37.0(6) . . . . ?
C24 C15 C16 C17 170.9(4) . . . . ?
C24 C15 C16 C21 -10.0(6) . . . . ?
C25 N1 C14 C12 84.7(5) . . . . ?
C25 N1 C15 C16 112.6(5) . . . . ?
C25 N1 C15 C24 -67.1(6) . . . . ?
C25 C26 C27 C28 -179.4(4) . . . . ?
C25 C26 C31 C30 -178.3(4) . . . . ?
C26 C27 C28 C29 -3.2(6) . . . . ?
C27 C26 C31 C30 -1.2(6) . . . . ?
C27 C28 C29 Br1 -179.5(3) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C26 -1.2(6) . . . . ?
C31 C26 C27 C28 3.4(6) . . . . ?
Br2 C60 C61 C62 177.8(3) . . . . ?
O4 C32 C33 C34 172.9(3) . . . . ?
O4 C32 C37 C36 -179.8(3) . . . . ?
O4 C32 C41 C40 -173.5(3) . . . . ?
O4 C42 C43 C44 -17.3(5) . . . . ?
O4 C42 C43 C45 165.7(3) . . . . ?
O5 C42 C43 C44 162.7(4) . . . . ?
O5 C42 C43 C45 -14.4(6) . . . . ?
O6 C56 C57 C58 -136.1(4) . . . . ?
O6 C56 C57 C62 38.4(5) . . . . ?
N2 C46 C47 C48 18.2(5) . . . . ?
N2 C46 C47 C52 -163.2(3) . . . . ?
N2 C46 C55 I2 -1.1(6) . . . . ?
N2 C46 C55 C54 179.0(4) . . . . ?
N2 C56 C57 C58 41.0(6) . . . . ?
N2 C56 C57 C62 -144.5(4) . . . . ?
C32 O4 C42 O5 4.8(6) . . . . ?
C32 O4 C42 C43 -175.3(3) . . . . ?
C32 C33 C34 C35 -60.5(4) . . . . ?
C32 C33 C34 C38 60.6(4) . . . . ?
C33 C32 C37 C36 -61.5(4) . . . . ?
C33 C32 C41 C40 61.0(4) . . . . ?
C33 C34 C35 C36 61.3(4) . . . . ?
C33 C34 C38 C40 -61.8(4) . . . . ?
C34 C35 C36 C37 -60.9(4) . . . . ?
C34 C35 C36 C39 58.8(5) . . . . ?
C34 C38 C40 C39 -58.3(4) . . . . ?
C34 C38 C40 C41 61.8(4) . . . . ?
C35 C34 C38 C40 58.5(4) . . . . ?
C35 C36 C37 C32 60.8(4) . . . . ?
C35 C36 C39 C40 -59.6(5) . . . . ?
C36 C39 C40 C38 59.2(4) . . . . ?
C36 C39 C40 C41 -60.5(4) . . . . ?
C37 C32 C33 C34 61.0(4) . . . . ?
C37 C32 C41 C40 -60.7(4) . . . . ?
C37 C36 C39 C40 59.7(4) . . . . ?
C38 C34 C35 C36 -58.4(4) . . . . ?
C38 C40 C41 C32 -60.3(4) . . . . ?
C39 C36 C37 C32 -59.4(4) . . . . ?
C39 C40 C41 C32 59.8(4) . . . . ?
C41 C32 C33 C34 -61.2(4) . . . . ?
C41 C32 C37 C36 60.6(4) . . . . ?
C42 O4 C32 C33 55.6(5) . . . . ?
C42 O4 C32 C37 172.5(3) . . . . ?
C42 O4 C32 C41 -69.2(5) . . . . ?
C42 C43 C45 N2 -83.6(4) . . . . ?
C44 C43 C45 N2 99.3(4) . . . . ?
C45 N2 C46 C47 72.2(5) . . . . ?
C45 N2 C46 C55 -107.6(4) . . . . ?
C45 N2 C56 O6 3.8(6) . . . . ?
C45 N2 C56 C57 -173.2(3) . . . . ?
C46 N2 C45 C43 81.0(4) . . . . ?
C46 N2 C56 O6 -162.7(4) . . . . ?
C46 N2 C56 C57 20.3(6) . . . . ?
C46 C47 C48 C49 177.8(4) . . . . ?
C46 C47 C52 C51 -177.2(3) . . . . ?
C46 C47 C52 C53 4.7(5) . . . . ?
C47 C46 C55 I2 179.1(3) . . . . ?
C47 C46 C55 C54 -0.7(6) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C47 C52 C53 C54 -38.8(5) . . . . ?
C48 C47 C52 C51 1.4(6) . . . . ?
C48 C47 C52 C53 -176.7(4) . . . . ?
C48 C49 C50 C51 1.5(6) . . . . ?
C49 C50 C51 C52 -0.8(6) . . . . ?
C50 C51 C52 C47 -0.6(6) . . . . ?
C50 C51 C52 C53 177.4(4) . . . . ?
C51 C52 C53 C54 143.2(4) . . . . ?
C52 C47 C48 C49 -0.8(6) . . . . ?
C52 C53 C54 C55 51.3(5) . . . . ?
C53 C54 C55 I2 146.6(3) . . . . ?
C53 C54 C55 C46 -33.5(5) . . . . ?
C55 C46 C47 C48 -162.0(4) . . . . ?
C55 C46 C47 C52 16.6(6) . . . . ?
C56 N2 C45 C43 -86.5(4) . . . . ?
C56 N2 C46 C47 -121.1(4) . . . . ?
C56 N2 C46 C55 59.1(6) . . . . ?
C56 C57 C58 C59 174.5(4) . . . . ?
C56 C57 C62 C61 -175.9(4) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C58 C57 C62 C61 -1.1(6) . . . . ?
C58 C59 C60 Br2 -178.8(3) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C59 C60 C61 C62 -1.4(6) . . . . ?
C60 C61 C62 C57 1.7(6) . . . . ?
C62 C57 C58 C59 0.1(6) . . . . ?
